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Selected Publications:
1. Chung, L. W.; Wu, Y.-D.;* Trost, B. M.;* Ball, Z. T. ¡°A Theoretical Study on the Mechanism, Regiochemistry, and Stereochemistry of Hydrosilylation Catalyzed by Cationic Ruthenium Complexes¡± J. Am. Chem. Soc. 2003, 125, 11578.
2. Chung, L. W.; Li, X.; Sugimoto, H.; Shiro, Y.; Morokuma, K.* ¡°Density Functional Theory Study on a Missing Piece in Understanding of Heme Chemistry: The Reaction Mechanism for Indoleamine 2,3-Dioxygenase and Tryptophan 2,3-Dioxygenase¡± J. Am. Chem. Soc. 2008, 130, 12299.
3. Chung, L. W.; Hayashi, S.; Lundberg, M.; Nakatsu, T.; Kato, H.; Morokuma, K.* ¡°Mechanism of Efficient Firefly Bioluminescence via Adiabatic Transition State and Seam of Sloped Conical Intersection¡± J. Am. Chem. Soc. (Commun.) 2008, 130, 12880.
4. Li, X.; Chung, L. W.; Paneth, P.; Morokuma, K.* ¡°DFT and ONIOM(DFT:MM) Studies on Co-C Bond Cleavage and Hydrogen Transfer in B12-Dependent Methylmalonyl-CoA Mutase. Stepwise or Concerted Mechanism?¡± J. Am. Chem. Soc. 2009, 131, 5115.
5. Li, X.; Chung, L. W.; Mizuno, H.; Miyawaki, A.; Morokuma, K.* ¡°A Theoretical Study on the Nature of On- and Off-States of Reversibly Photoswitching Fluorescent Protein Dronpa: Absorption, Emission, Protonation and Raman¡± J. Phys. Chem. B 2010, 114, 1114.
6. Chung, L. W.; Li, X.; Sugimoto, H.; Shiro, Y.; Morokuma, K.* ¡°ONIOM Study on a Missing Piece in Our Understanding of Heme Chemistry: Bacterial Tryptophan 2,3-Dioxygenase with Dual Oxidants¡± J. Am. Chem. Soc. 2010, 132, 11993.
7. Li, X.; Chung, L. W.; Mizuno, H.; Miyawaki, A.; Morokuma, K.* ¡°Primary Events of Photodynamics in Reversible Photoswitching Fluorescent Protein Dronpa¡± J. Phys. Chem. Lett. 2010, 1, 3328.
8. Li, X.; Chung, L. W.;* Morokuma,* K. ¡°Photodynamics of All-trans Retinal Protonated Schiff Base in Bacteriorhodopsin and Methanol Solution¡± J. Chem. Theory Comput. (Lett.) 2011, 7, 2694.
9. Chung, L. W.;* Li, X.; Hirao, H.; Morokuma, K.* ¡°Comparative Reactivity of Ferric-Superoxo and Ferryl-Oxo Species in Heme and Non-Heme Complexes¡± J. Am. Chem. Soc. (Commun.) 2011, 133, 20076.
10. Chung, L. W.; Hirao, H.; Li, X.; Morokuma, K.* ¡°The ONIOM Method: Its Foundation and Applications to Metalloenzymes and Photobiology¡±, Wiley Interdisciplinary Reviews: Comput. Mol. Sci. 2012, 2, 327.
11. Cheng, G.-J.; Zhang, X.;Chung, L. W.; Xu, L.; Wu, Y.-D.* ¡°Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions", J. Am. Chem. Soc. (Perspective) 2015, 137, 1706.
12. Ding, S.; Song, L.-J.; Wang, Y.; Zhang, X.;* Chung, L. W.;* Wu, Y.-D.;* Sun, J.* ¡°Highly Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes Under Mild Conditions¡±, Angew. Chem. Int. Ed. 2015, 54, 5632.
13. Chung, L. W.; Sameera, W. M. C.; Ramozzi,R.; Page, A. J.; Hatanaka, M.; Petrova, G. P.; Harris, T. V.; Li, X.; Ke, Z.; Liu, F.; Li, H.-B.; Ding, L. Morokuma, K.*; ¡°The ONOIM Method and its Applications¡±, Chem. Rev. 2015, 115, 5678. (invited for a special issue: ¡°Calculations on Large Systems"
14. Xu, L.; Chung, L. W.;* Wu, Y.-D. ¡°Mechanism of Ni-NHC Catalyzed Hydrogenolysis of Aryl Ethers: The Roles of the Excess Base", ACS Catal. 201 6, 6, 483. (Highlighted by X-MOL)
15. Zhang, X.;* Chung, L. W.;* Wu, Y.-D.* ¡°New Mechanistic Insights on the Selectivity of Transition Metal-catalyzed Organic Reactions: the Role of Computational Chemistry", Acc. Chem. Res.. 2016, 49, 1302.
16. Zhang. X.; Chung, L. W.* ¡°Alternative Mechanistic Strategy for Enzyme Catalysis in a Ni-dependent Lactate Racemase (LarA): Intermediate Destabilization by the Cofactor", Chem. Eur. J. 2016, 23, 3623. (selected as "Inside Cover" .
17. Song, L.-J.; Wang, T.; Zhang, X.;* Chung, L. W.;* Wu, Y.-D.* ¡°A Combined DFT/IM-MS Study on the Reaction Mechanism of Cationic Ru(II)-Catalyzed Hydroboration of Alkynes¡± ACS Catal. 2017, 7, 1361 (selected as "ACS Editors' Choice"
18. Chen, C.; Zhang, Z.; Jin, S.; Fan, X.; Geng, M.; Zhou, Y.; Wen, S.; Wang, X.; Chung, L. W.;* Dong, X.-Q.;* Zhang, X.* ¡°Enzyme inspired chiral secondary phosphine-oxide ligand with dual noncovalent interactions for asymmetric hydrogenation¡± Angew. Chem. Int. Ed. 2017, 56, 6808.
19. Liu, J.; Nie, M.; Zhou, Q.; Chung, L. W.;* Tang, W.;* Ding, K.* ¡°Enantioselective Palladium-Catalyzed Diboration of 1,1-Disubstituted Allenes¡± Chem. Sci. 2017, 8, 5161.
20. Lan, J.; Liao, T.; Zhang, T.; Chung, L. W.* ¡°A Reaction Mechanism of Cu(I)-Mediated Reductive CO2 Coupling for the Selective Formation of Oxalate: Cooperative CO2 Reduction to Give Mixed-valence Cu2(CO2•¨C) and Nucleophilic-like Attack¡±Inorg. Chem. 2017, 56, 6809. (Highlighted by X-MOL)
21. Gao, W.; Lv, H.;*, Zhang, T.; Yang, Y.; Chung, L. W.;* Wu, Y.-D.; Zhang, X.* ¡°Nickel-Catalyzed Asymmetric Hydrogenation of ß-Acylamino Nitroolefins: An Efficient Approach to Chiral Amines¡± Chem. Sci. 2017, 8, 6419.
22. Li, X.; Liao, T.; Chung, L. W.* ¡°Computational Prediction of Excited-State Carbon Tunnelling in the Two Steps of Triplet Zimmerman Di-pi-Methane Rearrangement¡± J. Am. Chem. Soc. (Commun.) 2017, 139, 16438.
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